tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate

C24H42N2O7 — CID 139082345

IUPACtert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C24H42N2O7/c1-15(2)17(19(28)31-22(3,4)5)25-14-12-13-16(18(25)27)26(20(29)32-23(6,7)8)21(30)33-24(9,10)11/h15-17H,12-14H2,1-11H3/t16-,17+/m1/s1
InChIKeyPEDUXGSMLOLWCD-SJORKVTESA-N
MW470.61 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate

tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate (PubChem CID 139082345) has the molecular formula C24H42N2O7 and a molecular weight of 470.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate
PubChem CID139082345
Molecular FormulaC24H42N2O7
Molecular Weight470.61 g/mol
Exact Mass470.30
IUPAC Nametert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C24H42N2O7/c1-15(2)17(19(28)31-22(3,4)5)25-14-12-13-16(18(25)27)26(20(29)32-23(6,7)8)21(30)33-24(9,10)11/h15-17H,12-14H2,1-11H3/t16-,17+/m1/s1
InChIKeyPEDUXGSMLOLWCD-SJORKVTESA-N
XLogP4.52
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate (CID 139082345) is tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate?
The InChIKey is PEDUXGSMLOLWCD-SJORKVTESA-N. The full InChI is InChI=1S/C24H42N2O7/c1-15(2)17(19(28)31-22(3,4)5)25-14-12-13-16(18(25)27)26(20(29)32-23(6,7)8)21(30)33-24(9,10)11/h15-17H,12-14H2,1-11H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate?
tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate has a molecular weight of 470.61 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 139082345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).